Binding information for 1doj_ligand_4_229.mol2(FDBF00035)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1doj_ligand_4_229.mol2 | 1doj | 1 | -6.81 | C(=O)(NCC)[C@H]1N(C(=O)C)CCC1 | 13 |
Structure and binding mode of 1doj_ligand_4_229.mol2(FDBF00035)
Important binding residues for 1doj_ligand_4_229.mol2(FDBF00035)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1doj | HIS57 | -1.29 | -0.01 | -1.3 | 0.49 | -0.81 |
| 1doj | TYR60A | -0.95 | -0.40 | -1.35 | 0.87 | -0.47 |
| 1doj | TRP60D | -1.52 | -0.68 | -2.2 | 1.17 | -1.03 |
| 1doj | LEU99 | -0.92 | 0.08 | -0.84 | -0.13 | -0.97 |
| 1doj | CYS191 | -0.43 | -0.38 | -0.81 | 0.25 | -0.56 |
| 1doj | SER214 | -0.98 | -3.40 | -4.38 | 3.16 | -1.22 |
| 1doj | TRP215 | -1.50 | -2.66 | -4.16 | 1.35 | -2.82 |
| 1doj | GLY216 | -0.57 | -0.84 | -1.41 | 0.63 | -0.78 |
